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Solvation Structure and Ion–Solvent Hydrogen Bonding of Hydrated Fluoride, Chloride and Bromide—A Comparative QM/MM MD Simulation Study
- Source :
- Liquids; Volume 2; Issue 4; Pages: 445-464
- Publication Year :
- 2022
- Publisher :
- Multidisciplinary Digital Publishing Institute, 2022.
-
Abstract
- In this study, the correlated resolution-of-identity Møller–Plesset perturbation theory of second order (RIMP2) ab initio level of theory has been combined with the newly parameterised, flexible SPC-mTR2 water model to formulate an advanced QM/MM MD simulation protocol to study the solvation properties of the solutes F−, Cl− and Br− in aqueous solution. After the identification of suitable ion–water Lennard–Jones parameters for the QM/MM coupling, a total simulation period of 10 ps (equilibration) plus 25 ps (sampling) could be achieved for each target system at QM/MM conditions. The resulting simulation data enable an in-depth analysis of the respective hydration structure, the first shell ligand exchange characteristics and the impact of solute–solvent hydrogen bonding on the structural properties of first shell water molecules. While a rather unexpected tailing of the first shell ion–oxygen peak renders the identification of a suitable QM boundary region challenging, the presented simulation results provide a valuable primer for more advanced simulation approaches focused on the determination of single-ion thermodynamical properties.
Details
- Language :
- English
- ISSN :
- 26738015
- Database :
- OpenAIRE
- Journal :
- Liquids; Volume 2; Issue 4; Pages: 445-464
- Accession number :
- edsair.doi.dedup.....8a6498cd402235ef3870fddd471e4afc
- Full Text :
- https://doi.org/10.3390/liquids2040026